CID 3007332

Chembl3249827

Structural Information

Molecular Formula

SMILES

CCC(=O)C(CCCCCCOC1=CC(=C(C=C1)OCCCCCCC(C(=O)CC)C(=O)CC)C)C(=O)CC

InChI

InChI=1S/C33H52O6/c1-6-29(34)27(30(35)7-2)18-14-10-12-16-22-38-26-20-21-33(25(5)24-26)39-23-17-13-11-15-19-28(31(36)8-3)32(37)9-4/h20-21,24,27-28H,6-19,22-23H2,1-5H3

InChIKey

OUVYEIREXUBORS-UHFFFAOYSA-N

Compound name

4-[6-[3-methyl-4-(8-oxo-7-propanoyldecoxy)phenoxy]hexyl]heptane-3,5-dione

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 5
Patents: 544.3764 Da
Monoisotopic Mass: 7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	545.38368	225.6
[M+Na]+	567.36562	236.2
[M-H]-	543.36912	221.8
[M+NH4]+	562.41022	237.1
[M+K]+	583.33956	234.2
[M+H-H2O]+	527.37366	233.6
[M+HCOO]-	589.37460	231.0
[M+CH3COO]-	603.39025	257.7
[M+Na-2H]-	565.35107	216.5
[M]+	544.37585	227.6
[M]-	544.37695	227.6

Literature stripe

Patent stripe